(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine

C9H15FN2OS — CID 136506932

IUPAC(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILESC/N=C1/N[C@@H]2CC[C@@H]([C@H](C)F)O[C@@H]2S1
InChIInChI=1S/C9H15FN2OS/c1-5(10)7-4-3-6-8(13-7)14-9(11-2)12-6/h5-8H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-,8+/m0/s1
InChIKeyYYTLVWGYLAJCAX-FKSUSPILSA-N
MW218.30 g/mol
LogP1.54
Rot. Bonds1

About (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine

(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (PubChem CID 136506932) has the molecular formula C9H15FN2OS and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
PubChem CID136506932
Molecular FormulaC9H15FN2OS
Molecular Weight218.30 g/mol
Exact Mass218.09
IUPAC Name(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILESC/N=C1/N[C@@H]2CC[C@@H]([C@H](C)F)O[C@@H]2S1
InChIInChI=1S/C9H15FN2OS/c1-5(10)7-4-3-6-8(13-7)14-9(11-2)12-6/h5-8H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-,8+/m0/s1
InChIKeyYYTLVWGYLAJCAX-FKSUSPILSA-N
XLogP1.54
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine with MolForge

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Related Compounds

(3aR,5S,6S,7R,7aR)-5-[(1R)-1-fluoroethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331788
(3aR,5R,6R,7S,7aR)-5-ethyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607178
(3aR,5R,6R,7R,7aR)-5-ethyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607199
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-fluoroethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331726
(3aR,5R,6S,7R,7aR)-5-(2-fluoroethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331751
CID 136331793
CID 136331793
(3aR,5S,6S,7R,7aR)-2-ethylimino-5-[(1S)-1-fluoroethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331819
CID 136396627
CID 136396627
CID 136396673
CID 136396673
(3aR,5S,6S,7aR)-5-(fluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136487161
[(3aR,5R,6R,7S,7aR)-5-ethyl-2-(2-fluoroethylimino)-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate
CID 136496309
2-Ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506849

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The IUPAC name of (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (CID 136506932) is (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is C/N=C1/N[C@@H]2CC[C@@H]([C@H](C)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The InChIKey is YYTLVWGYLAJCAX-FKSUSPILSA-N. The full InChI is InChI=1S/C9H15FN2OS/c1-5(10)7-4-3-6-8(13-7)14-9(11-2)12-6/h5-8H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-,8+/m0/s1.
What are the key properties of (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine has a molecular weight of 218.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is sourced from PubChem (CID 136506932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).